CONFLIST CLD        CLDBK CLD01 CLD+1 

NATOM    CLDBK      20
NATOM    CLD01      79
NATOM    CLD+1      79

IATOM    CLDBK  C1  0
IATOM    CLDBK  C2  1
IATOM    CLDBK  C3  2
IATOM    CLDBK  C4  3
IATOM    CLDBK  C5  4
IATOM    CLDBK  C6  5
IATOM    CLDBK  C7  6
IATOM    CLDBK  C8  7
IATOM    CLDBK  C9  8
IATOM    CLDBK  C10 9
IATOM    CLDBK  C11 10
IATOM    CLDBK  C12 11
IATOM    CLDBK  C13 12
IATOM    CLDBK  C14 13
IATOM    CLDBK  C15 14
IATOM    CLDBK  C16 15
IATOM    CLDBK  C17 16
IATOM    CLDBK  C18 17
IATOM    CLDBK  C19 18
IATOM    CLDBK  C20 19
IATOM    CLD01 MG   0
IATOM    CLD01  CHA 1
IATOM    CLD01  CHB 2
IATOM    CLD01  CHC 3
IATOM    CLD01  CHD 4
IATOM    CLD01  HHB 5
IATOM    CLD01  HHC 6
IATOM    CLD01  HHD 7
IATOM    CLD01  N A 8
IATOM    CLD01  C1A 9
IATOM    CLD01  C2A 10
IATOM    CLD01  C3A 11
IATOM    CLD01  C4A 12
IATOM    CLD01  CMA 13
IATOM    CLD01  CAA 14
IATOM    CLD01  CBA 15
IATOM    CLD01  CGA 16
IATOM    CLD01  O1A 17
IATOM    CLD01  O2A 18
IATOM    CLD01 1HMA 19
IATOM    CLD01 2HMA 20
IATOM    CLD01 3HMA 21
IATOM    CLD01  H2A 22
IATOM    CLD01  H3A 23
IATOM    CLD01 1HAA 24
IATOM    CLD01 2HAA 25
IATOM    CLD01 1HBA 26
IATOM    CLD01 2HBA 27
IATOM    CLD01  N B 28
IATOM    CLD01  C1B 29
IATOM    CLD01  C2B 30
IATOM    CLD01  C3B 31
IATOM    CLD01  C4B 32
IATOM    CLD01  CMB 33
IATOM    CLD01  CAB 34
IATOM    CLD01  CBB 35
IATOM    CLD01  OBB 36
IATOM    CLD01 1HMB 37
IATOM    CLD01 2HMB 38
IATOM    CLD01 3HMB 39
IATOM    CLD01 1HBB 40
IATOM    CLD01 2HBB 41
IATOM    CLD01 3HBB 42
IATOM    CLD01  N C 43
IATOM    CLD01  C1C 44
IATOM    CLD01  C2C 45
IATOM    CLD01  C3C 46
IATOM    CLD01  C4C 47
IATOM    CLD01  CMC 48
IATOM    CLD01  CAC 49
IATOM    CLD01  CBC 50
IATOM    CLD01 1HMC 51
IATOM    CLD01 2HMC 52
IATOM    CLD01 3HMC 53
IATOM    CLD01  HAC 54
IATOM    CLD01  H2C 55
IATOM    CLD01 1HBC 56
IATOM    CLD01 2HBC 57
IATOM    CLD01 3HBC 58
IATOM    CLD01  N D 59
IATOM    CLD01  C1D 60
IATOM    CLD01  C2D 61
IATOM    CLD01  C3D 62
IATOM    CLD01  C4D 63
IATOM    CLD01  CMD 64
IATOM    CLD01  CAD 65
IATOM    CLD01  OBD 66
IATOM    CLD01  CBD 67
IATOM    CLD01  CGD 68
IATOM    CLD01  O1D 69
IATOM    CLD01  O2D 70
IATOM    CLD01  CED 71
IATOM    CLD01 1HMD 72
IATOM    CLD01 2HMD 73
IATOM    CLD01 3HMD 74
IATOM    CLD01  HBD 75
IATOM    CLD01 1HED 76
IATOM    CLD01 2HED 77
IATOM    CLD01 3HED 78
IATOM    CLD+1 MG   0
IATOM    CLD+1  CHA 1
IATOM    CLD+1  CHB 2
IATOM    CLD+1  CHC 3
IATOM    CLD+1  CHD 4
IATOM    CLD+1  HHB 5
IATOM    CLD+1  HHC 6
IATOM    CLD+1  HHD 7
IATOM    CLD+1  N A 8
IATOM    CLD+1  C1A 9
IATOM    CLD+1  C2A 10
IATOM    CLD+1  C3A 11
IATOM    CLD+1  C4A 12
IATOM    CLD+1  CMA 13
IATOM    CLD+1  CAA 14
IATOM    CLD+1  CBA 15
IATOM    CLD+1  CGA 16
IATOM    CLD+1  O1A 17
IATOM    CLD+1  O2A 18
IATOM    CLD+1 1HMA 19
IATOM    CLD+1 2HMA 20
IATOM    CLD+1 3HMA 21
IATOM    CLD+1  H2A 22
IATOM    CLD+1  H3A 23
IATOM    CLD+1 1HAA 24
IATOM    CLD+1 2HAA 25
IATOM    CLD+1 1HBA 26
IATOM    CLD+1 2HBA 27
IATOM    CLD+1  N B 28
IATOM    CLD+1  C1B 29
IATOM    CLD+1  C2B 30
IATOM    CLD+1  C3B 31
IATOM    CLD+1  C4B 32
IATOM    CLD+1  CMB 33
IATOM    CLD+1  CAB 34
IATOM    CLD+1  CBB 35
IATOM    CLD+1  OBB 36
IATOM    CLD+1 1HMB 37
IATOM    CLD+1 2HMB 38
IATOM    CLD+1 3HMB 39
IATOM    CLD+1 1HBB 40
IATOM    CLD+1 2HBB 41
IATOM    CLD+1 3HBB 42
IATOM    CLD+1  N C 43
IATOM    CLD+1  C1C 44
IATOM    CLD+1  C2C 45
IATOM    CLD+1  C3C 46
IATOM    CLD+1  C4C 47
IATOM    CLD+1  CMC 48
IATOM    CLD+1  CAC 49
IATOM    CLD+1  CBC 50
IATOM    CLD+1 1HMC 51
IATOM    CLD+1 2HMC 52
IATOM    CLD+1 3HMC 53
IATOM    CLD+1  HAC 54
IATOM    CLD+1  H2C 55
IATOM    CLD+1 1HBC 56
IATOM    CLD+1 2HBC 57
IATOM    CLD+1 3HBC 58
IATOM    CLD+1  N D 59
IATOM    CLD+1  C1D 60
IATOM    CLD+1  C2D 61
IATOM    CLD+1  C3D 62
IATOM    CLD+1  C4D 63
IATOM    CLD+1  CMD 64
IATOM    CLD+1  CAD 65
IATOM    CLD+1  OBD 66
IATOM    CLD+1  CBD 67
IATOM    CLD+1  CGD 68
IATOM    CLD+1  O1D 69
IATOM    CLD+1  O2D 70
IATOM    CLD+1  CED 71
IATOM    CLD+1 1HMD 72
IATOM    CLD+1 2HMD 73
IATOM    CLD+1 3HMD 74
IATOM    CLD+1  HBD 75
IATOM    CLD+1 1HED 76
IATOM    CLD+1 2HED 77
IATOM    CLD+1 3HED 78

ATOMNAME CLDBK    0  C1 
ATOMNAME CLDBK    1  C2 
ATOMNAME CLDBK    2  C3 
ATOMNAME CLDBK    3  C4 
ATOMNAME CLDBK    4  C5 
ATOMNAME CLD01    0 MG  
ATOMNAME CLD01    1  CHA
ATOMNAME CLD01    2  CHB
ATOMNAME CLD01    3  CHC
ATOMNAME CLD01    4  CHD
ATOMNAME CLD01    5  HHB
ATOMNAME CLD01    6  HHC
ATOMNAME CLD01    7  HHD
ATOMNAME CLD01    8  N A
ATOMNAME CLD01    9  C1A
ATOMNAME CLD01   10  C2A
ATOMNAME CLD01   11  C3A
ATOMNAME CLD01   12  C4A
ATOMNAME CLD01   13  CMA
ATOMNAME CLD01   14  CAA
ATOMNAME CLD01   15  CBA
ATOMNAME CLD01   16  CGA
ATOMNAME CLD01   17  O1A
ATOMNAME CLD01   18  O2A
ATOMNAME CLD01   19 1HMA
ATOMNAME CLD01   20 2HMA
ATOMNAME CLD01   21 3HMA
ATOMNAME CLD01   22  H2A
ATOMNAME CLD01   23  H3A
ATOMNAME CLD01   24 1HAA
ATOMNAME CLD01   25 2HAA
ATOMNAME CLD01   26 1HBA
ATOMNAME CLD01   27 2HBA
ATOMNAME CLD01   28  N B
ATOMNAME CLD01   29  C1B
ATOMNAME CLD01   30  C2B
ATOMNAME CLD01   31  C3B
ATOMNAME CLD01   32  C4B
ATOMNAME CLD01   33  CMB
ATOMNAME CLD01   34  CAB
ATOMNAME CLD01   35  CBB
ATOMNAME CLD01   36  OBB
ATOMNAME CLD01   37 1HMB
ATOMNAME CLD01   38 2HMB
ATOMNAME CLD01   39 3HMB
ATOMNAME CLD01   40 1HBB
ATOMNAME CLD01   41 2HBB
ATOMNAME CLD01   42 3HBB
ATOMNAME CLD01   43  N C
ATOMNAME CLD01   44  C1C
ATOMNAME CLD01   45  C2C
ATOMNAME CLD01   46  C3C
ATOMNAME CLD01   47  C4C
ATOMNAME CLD01   48  CMC
ATOMNAME CLD01   49  CAC
ATOMNAME CLD01   50  CBC
ATOMNAME CLD01   51 1HMC
ATOMNAME CLD01   52 2HMC
ATOMNAME CLD01   53 3HMC
ATOMNAME CLD01   54  HAC
ATOMNAME CLD01   55  H2C
ATOMNAME CLD01   56 1HBC
ATOMNAME CLD01   57 2HBC
ATOMNAME CLD01   58 3HBC
ATOMNAME CLD01   59  N D
ATOMNAME CLD01   60  C1D
ATOMNAME CLD01   61  C2D
ATOMNAME CLD01   62  C3D
ATOMNAME CLD01   63  C4D
ATOMNAME CLD01   64  CMD
ATOMNAME CLD01   65  CAD
ATOMNAME CLD01   66  OBD
ATOMNAME CLD01   67  CBD
ATOMNAME CLD01   68  CGD
ATOMNAME CLD01   69  O1D
ATOMNAME CLD01   70  O2D
ATOMNAME CLD01   71  CED
ATOMNAME CLD01   72 1HMD
ATOMNAME CLD01   73 2HMD
ATOMNAME CLD01   74 3HMD
ATOMNAME CLD01   75  HBD
ATOMNAME CLD01   76 1HED
ATOMNAME CLD01   77 2HED
ATOMNAME CLD01   78 3HED
ATOMNAME CLD+1    0 MG  
ATOMNAME CLD+1    1  CHA
ATOMNAME CLD+1    2  CHB
ATOMNAME CLD+1    3  CHC
ATOMNAME CLD+1    4  CHD
ATOMNAME CLD+1    5  HHB
ATOMNAME CLD+1    6  HHC
ATOMNAME CLD+1    7  HHD
ATOMNAME CLD+1    8  N A
ATOMNAME CLD+1    9  C1A
ATOMNAME CLD+1   10  C2A
ATOMNAME CLD+1   11  C3A
ATOMNAME CLD+1   12  C4A
ATOMNAME CLD+1   13  CMA
ATOMNAME CLD+1   14  CAA
ATOMNAME CLD+1   15  CBA
ATOMNAME CLD+1   16  CGA
ATOMNAME CLD+1   17  O1A
ATOMNAME CLD+1   18  O2A
ATOMNAME CLD+1   19 1HMA
ATOMNAME CLD+1   20 2HMA
ATOMNAME CLD+1   21 3HMA
ATOMNAME CLD+1   22  H2A
ATOMNAME CLD+1   23  H3A
ATOMNAME CLD+1   24 1HAA
ATOMNAME CLD+1   25 2HAA
ATOMNAME CLD+1   26 1HBA
ATOMNAME CLD+1   27 2HBA
ATOMNAME CLD+1   28  N B
ATOMNAME CLD+1   29  C1B
ATOMNAME CLD+1   30  C2B
ATOMNAME CLD+1   31  C3B
ATOMNAME CLD+1   32  C4B
ATOMNAME CLD+1   33  CMB
ATOMNAME CLD+1   34  CAB
ATOMNAME CLD+1   35  CBB
ATOMNAME CLD+1   36  OBB
ATOMNAME CLD+1   37 1HMB
ATOMNAME CLD+1   38 2HMB
ATOMNAME CLD+1   39 3HMB
ATOMNAME CLD+1   40 1HBB
ATOMNAME CLD+1   41 2HBB
ATOMNAME CLD+1   42 3HBB
ATOMNAME CLD+1   43  N C
ATOMNAME CLD+1   44  C1C
ATOMNAME CLD+1   45  C2C
ATOMNAME CLD+1   46  C3C
ATOMNAME CLD+1   47  C4C
ATOMNAME CLD+1   48  CMC
ATOMNAME CLD+1   49  CAC
ATOMNAME CLD+1   50  CBC
ATOMNAME CLD+1   51 1HMC
ATOMNAME CLD+1   52 2HMC
ATOMNAME CLD+1   53 3HMC
ATOMNAME CLD+1   54  HAC
ATOMNAME CLD+1   55  H2C
ATOMNAME CLD+1   56 1HBC
ATOMNAME CLD+1   57 2HBC
ATOMNAME CLD+1   58 3HBC
ATOMNAME CLD+1   59  N D
ATOMNAME CLD+1   60  C1D
ATOMNAME CLD+1   61  C2D
ATOMNAME CLD+1   62  C3D
ATOMNAME CLD+1   63  C4D
ATOMNAME CLD+1   64  CMD
ATOMNAME CLD+1   65  CAD
ATOMNAME CLD+1   66  OBD
ATOMNAME CLD+1   67  CBD
ATOMNAME CLD+1   68  CGD
ATOMNAME CLD+1   69  O1D
ATOMNAME CLD+1   70  O2D
ATOMNAME CLD+1   71  CED
ATOMNAME CLD+1   72 1HMD
ATOMNAME CLD+1   73 2HMD
ATOMNAME CLD+1   74 3HMD
ATOMNAME CLD+1   75  HBD
ATOMNAME CLD+1   76 1HED
ATOMNAME CLD+1   77 2HED
ATOMNAME CLD+1   78 3HED



#Parameter file for CLD
#zhenyu zhu 12/15/03

#1.Basic Conformer Informatsp3: name, pka, em, rxn.
#23456789A123456789B123456789C
PROTON   CLD01      0
PROTON   CLD+1      -1
PKA      CLD01      0.0
PKA      CLD+1      40.0
ELECTRON CLD01      0
ELECTRON CLD+1      0
EM       CLD01      0.0
EM       CLD+1      0.0
RXN      CLD01      -13.88
RXN      CLD+1      -8.99

#2.Structure Connectivity
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
CONNECT  CLDBK  C1  sp2       0     O2A 0     C2 
CONNECT  CLDBK  C2  sp2       0     C1  0     C3 
CONNECT  CLDBK  C3  sp3       0     C2  0     C4  0     C5 
CONNECT  CLDBK  C4  s         0     C3 
CONNECT  CLDBK  C5  s         0     C3 

#CLD01----------------------------------------------------------------
CONNECT  CLD01 MG   ion       0     N A 0     N B 0     N C 0     N D
CONNECT  CLD01  CHA sp2       0     C4D 0     C1A 0     CBD
CONNECT  CLD01  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  CLD01  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  CLD01  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  CLD01  HHB s         0     CHB
CONNECT  CLD01  HHC s         0     CHC
CONNECT  CLD01  HHD s         0     CHD

#Group N A
CONNECT  CLD01  N A sp2       0    MG   0     C1A 0     C4A
CONNECT  CLD01  C1A sp2       0     N A 0     CHA 0     C2A
CONNECT  CLD01  C2A sp3       0     C1A 0     C3A 0     CAA 0     H2A
CONNECT  CLD01  C3A sp3       0     C2A 0     CMA 0     C4A 0     H3A
CONNECT  CLD01  C4A sp2       0     C3A 0     CHB 0     N A
CONNECT  CLD01  CMA sp3       0     C3A 0    1HMA 0    2HMA 0    3HMA
CONNECT  CLD01  CAA sp3       0     C2A 0     CBA 0    1HAA 0    2HAA
CONNECT  CLD01  CBA sp3       0     CAA 0     CGA 0    1HBA 0    2HBA
CONNECT  CLD01  CGA sp2       0     CBA 0     O1A 0     O2A
CONNECT  CLD01  O1A s         0     CGA 
CONNECT  CLD01  O2A sp3       0     CGA 0     C1 

CONNECT  CLD01 1HMA s         0     CMA
CONNECT  CLD01 2HMA s         0     CMA
CONNECT  CLD01 3HMA s         0     CMA
CONNECT  CLD01  H2A s         0     C2A
CONNECT  CLD01  H3A s         0     C3A
CONNECT  CLD01 1HAA s         0     CAA
CONNECT  CLD01 2HAA s         0     CAA
CONNECT  CLD01 1HBA s         0     CBA
CONNECT  CLD01 2HBA s         0     CBA

#Group N B
CONNECT  CLD01  N B sp2       0    MG   0     C1B 0     C4B
CONNECT  CLD01  C1B sp2       0     N B 0     CHB 0     C2B
CONNECT  CLD01  C2B sp2       0     C1B 0     CMB 0     C3B
CONNECT  CLD01  C3B sp2       0     C2B 0     CAB 0     C4B
CONNECT  CLD01  C4B sp2       0     C3B 0     CHC 0     N B
CONNECT  CLD01  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  CLD01  CAB sp2       0     C3B 0     CBB 0     OBB
CONNECT  CLD01  CBB sp3       0     CAB 0    1HBB 0    2HBB 0    3HBB
CONNECT  CLD01  OBB s         0     CAB

CONNECT  CLD01 1HMB s         0     CMB
CONNECT  CLD01 2HMB s         0     CMB
CONNECT  CLD01 3HMB s         0     CMB
CONNECT  CLD01 1HBB s         0     CBB
CONNECT  CLD01 2HBB s         0     CBB
CONNECT  CLD01 3HBB s         0     CBB

#Group N C
CONNECT  CLD01  N C sp2       0    MG   0     C1C 0     C4C
CONNECT  CLD01  C1C sp2       0     N C 0     CHC 0     C2C
CONNECT  CLD01  C2C sp3       0     C1C 0     CMC 0     C3C 0     H2C
CONNECT  CLD01  C3C sp2       0     C2C 0     CAC 0     C4C
CONNECT  CLD01  C4C sp2       0     C3C 0     CHD 0     N C
CONNECT  CLD01  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  CLD01  CAC sp2       0     C3C 0     CBC 0     HAC
CONNECT  CLD01  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC

CONNECT  CLD01 1HMC s         0     CMC
CONNECT  CLD01 2HMC s         0     CMC
CONNECT  CLD01 3HMC s         0     CMC
CONNECT  CLD01  HAC s         0     CAC
CONNECT  CLD01  H2C s         0     C2C
CONNECT  CLD01 1HBC s         0     CBC
CONNECT  CLD01 2HBC s         0     CBC
CONNECT  CLD01 3HBC s         0     CBC


#Group N D
CONNECT  CLD01  N D sp2       0    MG   0     C1D 0     C4D
CONNECT  CLD01  C1D sp2       0     N D 0     CHD 0     C2D
CONNECT  CLD01  C2D sp2       0     C1D 0     CMD 0     C3D
CONNECT  CLD01  C3D sp2       0     C2D 0     C4D 0     CAD
CONNECT  CLD01  C4D sp2       0     C3D 0     CHA 0     N D
CONNECT  CLD01  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  CLD01  CAD sp2       0     C3D 0     OBD 0     CBD
CONNECT  CLD01  OBD s         0     CAD 
CONNECT  CLD01  CBD sp3       0     CHA 0     CAD 0     CGD 0     HBD
CONNECT  CLD01  CGD sp2       0     CBD 0     O1D 0     O2D
CONNECT  CLD01  O1D s         0     CGD 
CONNECT  CLD01  O2D sp2       0     CGD 0     CED
CONNECT  CLD01  CED sp3       0     O2D 0    1HED 0    2HED 0    3HED

CONNECT  CLD01 1HMD s         0     CMD
CONNECT  CLD01 2HMD s         0     CMD
CONNECT  CLD01 3HMD s         0     CMD
CONNECT  CLD01  HBD s         0     CBD
CONNECT  CLD01 1HED s         0     CED
CONNECT  CLD01 2HED s         0     CED
CONNECT  CLD01 3HED s         0     CED


#CLD+1 ---------------------------------------------------------------
CONNECT  CLD+1 MG   ion       0     N A 0     N B 0     N C 0     N D
CONNECT  CLD+1  CHA sp2       0     C4D 0     C1A 0     CBD
CONNECT  CLD+1  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  CLD+1  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  CLD+1  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  CLD+1  HHB s         0     CHB
CONNECT  CLD+1  HHC s         0     CHC
CONNECT  CLD+1  HHD s         0     CHD

#Group N A
CONNECT  CLD+1  N A sp2       0    MG   0     C1A 0     C4A
CONNECT  CLD+1  C1A sp2       0     N A 0     CHA 0     C2A
CONNECT  CLD+1  C2A sp3       0     C1A 0     C3A 0     CAA 0     H2A
CONNECT  CLD+1  C3A sp3       0     C2A 0     CMA 0     C4A 0     H3A
CONNECT  CLD+1  C4A sp2       0     C3A 0     CHB 0     N A
CONNECT  CLD+1  CMA sp3       0     C3A 0    1HMA 0    2HMA 0    3HMA
CONNECT  CLD+1  CAA sp3       0     C2A 0     CBA 0    1HAA 0    2HAA
CONNECT  CLD+1  CBA sp3       0     CAA 0     CGA 0    1HBA 0    2HBA
CONNECT  CLD+1  CGA sp2       0     CBA 0     O1A 0     O2A
CONNECT  CLD+1  O1A s         0     CGA 
CONNECT  CLD+1  O2A sp3       0     CGA 0     C1 

CONNECT  CLD+1 1HMA s         0     CMA
CONNECT  CLD+1 2HMA s         0     CMA
CONNECT  CLD+1 3HMA s         0     CMA
CONNECT  CLD+1  H2A s         0     C2A
CONNECT  CLD+1  H3A s         0     C3A
CONNECT  CLD+1 1HAA s         0     CAA
CONNECT  CLD+1 2HAA s         0     CAA
CONNECT  CLD+1 1HBA s         0     CBA
CONNECT  CLD+1 2HBA s         0     CBA

#Group N B
CONNECT  CLD+1  N B sp2       0    MG   0     C1B 0     C4B
CONNECT  CLD+1  C1B sp2       0     N B 0     CHB 0     C2B
CONNECT  CLD+1  C2B sp2       0     C1B 0     CMB 0     C3B
CONNECT  CLD+1  C3B sp2       0     C2B 0     CAB 0     C4B
CONNECT  CLD+1  C4B sp2       0     C3B 0     CHC 0     N B
CONNECT  CLD+1  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  CLD+1  CAB sp2       0     C3B 0     CBB 0     OBB
CONNECT  CLD+1  CBB sp3       0     CAB 0    1HBB 0    2HBB 0    3HBB
CONNECT  CLD+1  OBB s         0     CAB

CONNECT  CLD+1 1HMB s         0     CMB
CONNECT  CLD+1 2HMB s         0     CMB
CONNECT  CLD+1 3HMB s         0     CMB
CONNECT  CLD+1 1HBB s         0     CBB
CONNECT  CLD+1 2HBB s         0     CBB
CONNECT  CLD+1 3HBB s         0     CBB

#Group N C
CONNECT  CLD+1  N C sp2       0    MG   0     C1C 0     C4C
CONNECT  CLD+1  C1C sp2       0     N C 0     CHC 0     C2C
CONNECT  CLD+1  C2C sp3       0     C1C 0     CMC 0     C3C 0     H2C
CONNECT  CLD+1  C3C sp2       0     C2C 0     CAC 0     C4C
CONNECT  CLD+1  C4C sp2       0     C3C 0     CHD 0     N C
CONNECT  CLD+1  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  CLD+1  CAC sp2       0     C3C 0     CBC 0     HAC
CONNECT  CLD+1  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC

CONNECT  CLD+1 1HMC s         0     CMC
CONNECT  CLD+1 2HMC s         0     CMC
CONNECT  CLD+1 3HMC s         0     CMC
CONNECT  CLD+1  HAC s         0     CAC
CONNECT  CLD+1  H2C s         0     C2C
CONNECT  CLD+1 1HBC s         0     CBC
CONNECT  CLD+1 2HBC s         0     CBC
CONNECT  CLD+1 3HBC s         0     CBC


#Group N D
CONNECT  CLD+1  N D sp2       0    MG   0     C1D 0     C4D
CONNECT  CLD+1  C1D sp2       0     N D 0     CHD 0     C2D
CONNECT  CLD+1  C2D sp2       0     C1D 0     CMD 0     C3D
CONNECT  CLD+1  C3D sp2       0     C2D 0     C4D 0     CAD
CONNECT  CLD+1  C4D sp2       0     C3D 0     CHA 0     N D
CONNECT  CLD+1  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  CLD+1  CAD sp2       0     C3D 0     OBD 0     CBD
CONNECT  CLD+1  OBD s         0     CAD 
CONNECT  CLD+1  CBD sp3       0     CHA 0     CAD 0     CGD 0     HBD
CONNECT  CLD+1  CGD sp2       0     CBD 0     O1D 0     O2D
CONNECT  CLD+1  O1D s         0     CGD 
CONNECT  CLD+1  O2D sp2       0     CGD 0     CED
CONNECT  CLD+1  CED sp3       0     O2D 0    1HED 0    2HED 0    3HED

CONNECT  CLD+1 1HMD s         0     CMD
CONNECT  CLD+1 2HMD s         0     CMD
CONNECT  CLD+1 3HMD s         0     CMD
CONNECT  CLD+1  HBD s         0     CBD
CONNECT  CLD+1 1HED s         0     CED
CONNECT  CLD+1 2HED s         0     CED
CONNECT  CLD+1 3HED s         0     CED


#3.Atom Parameters: Partial Charges and Radii
#23456789A123456789B123456789C
RADIUS   CLD   MG   1.45
RADIUS   CLD    N A 1.50
RADIUS   CLD    N B 1.50
RADIUS   CLD    N C 1.50
RADIUS   CLD    N D 1.50

RADIUS   CLD    C1  1.80
RADIUS   CLD    C2  1.80
RADIUS   CLD    C3  1.80 
RADIUS   CLD    C4  1.80
RADIUS   CLD    C5  1.80
RADIUS   CLD    CHA 1.80
RADIUS   CLD    CHB 1.80
RADIUS   CLD    CHC 1.80
RADIUS   CLD    CHD 1.80
RADIUS   CLD    C1A 1.80
RADIUS   CLD    C2A 1.80
RADIUS   CLD    C3A 1.80
RADIUS   CLD    C4A 1.80
RADIUS   CLD    CMA 1.80
RADIUS   CLD    CAA 1.80
RADIUS   CLD    CBA 1.80
RADIUS   CLD    CGA 1.80
RADIUS   CLD    C1B 1.80
RADIUS   CLD    C2B 1.80
RADIUS   CLD    C3B 1.80
RADIUS   CLD    C4B 1.80
RADIUS   CLD    CMB 1.80
RADIUS   CLD    CAB 1.80
RADIUS   CLD    CBB 1.80
RADIUS   CLD    C1C 1.80
RADIUS   CLD    C2C 1.80
RADIUS   CLD    C3C 1.80
RADIUS   CLD    C4C 1.80
RADIUS   CLD    CMC 1.80
RADIUS   CLD    CAC 1.80
RADIUS   CLD    CBC 1.80
RADIUS   CLD    C1D 1.80
RADIUS   CLD    C2D 1.80
RADIUS   CLD    C3D 1.80
RADIUS   CLD    C4D 1.80
RADIUS   CLD    CMD 1.80
RADIUS   CLD    CAD 1.80
RADIUS   CLD    CBD 1.80
RADIUS   CLD    CGD 1.80
RADIUS   CLD    CED 1.80

RADIUS   CLD    O1A 1.60
RADIUS   CLD    O2A 1.60
RADIUS   CLD    OBB 1.60
RADIUS   CLD    OBD 1.60
RADIUS   CLD    O1D 1.60
RADIUS   CLD    O2D 1.60

RADIUS   CLD    HHB 1.20
RADIUS   CLD    HHC 1.20
RADIUS   CLD    HHD 1.20
RADIUS   CLD   1HMA 1.20
RADIUS   CLD   2HMA 1.20
RADIUS   CLD   3HMA 1.20
RADIUS   CLD    H2A 1.20
RADIUS   CLD    H3A 1.20
RADIUS   CLD   1HAA 1.20
RADIUS   CLD   2HAA 1.20
RADIUS   CLD   1HBA 1.20
RADIUS   CLD   2HBA 1.20
RADIUS   CLD   1HMB 1.20
RADIUS   CLD   2HMB 1.20
RADIUS   CLD   3HMB 1.20
RADIUS   CLD   1HBB 1.20
RADIUS   CLD   2HBB 1.20
RADIUS   CLD   3HBB 1.20
RADIUS   CLD   1HMC 1.20
RADIUS   CLD   2HMC 1.20
RADIUS   CLD   3HMC 1.20
RADIUS   CLD    HAC 1.20
RADIUS   CLD    H2C 1.20
RADIUS   CLD   1HBC 1.20
RADIUS   CLD   2HBC 1.20
RADIUS   CLD   3HBC 1.20
RADIUS   CLD   1HMD 1.20
RADIUS   CLD   2HMD 1.20
RADIUS   CLD   3HMD 1.20
RADIUS   CLD    HBD 1.20
RADIUS   CLD   1HED 1.20
RADIUS   CLD   2HED 1.20
RADIUS   CLD   3HED 1.20

#23456789A123456789B123456789C
#Backbone------------------
CHARGE   CLDBK  C1    0.000
CHARGE   CLDBK  C2    0.000
CHARGE   CLDBK  C3    0.000 
CHARGE   CLDBK  C4    0.000
CHARGE   CLDBK  C5    0.000
#CLD01---------------------
CHARGE   CLD01  CHB  -0.016
CHARGE   CLD01  HHB   0.000
CHARGE   CLD01  C1B  -0.008
CHARGE   CLD01  C2B  -0.041
CHARGE   CLD01  CMB  -0.291
CHARGE   CLD01 1HMB   0.097
CHARGE   CLD01 2HMB   0.097
CHARGE   CLD01 3HMB   0.097
CHARGE   CLD01  C3B  -0.044
CHARGE   CLD01  CAB   0.220
CHARGE   CLD01  CBB  -0.291
CHARGE   CLD01 1HBB   0.097
CHARGE   CLD01 2HBB   0.097
CHARGE   CLD01 3HBB   0.097
CHARGE   CLD01  OBB  -0.287
CHARGE   CLD01  C4B  -0.019
CHARGE   CLD01  N B  -0.208
CHARGE   CLD01  CHC   0.017
CHARGE   CLD01  HHC   0.000
CHARGE   CLD01  C1C  -0.024
CHARGE   CLD01  C2C  -0.097
CHARGE   CLD01  H2C   0.097
CHARGE   CLD01  CMC  -0.291
CHARGE   CLD01 1HMC   0.097
CHARGE   CLD01 2HMC   0.097
CHARGE   CLD01 3HMC   0.097
CHARGE   CLD01  C3C   0.000
CHARGE   CLD01  CAC  -0.097
CHARGE   CLD01  HAC   0.097
CHARGE   CLD01  CBC  -0.291
CHARGE   CLD01 1HBC   0.097
CHARGE   CLD01 2HBC   0.097
CHARGE   CLD01 3HBC   0.097
CHARGE   CLD01  C4C  -0.023
CHARGE   CLD01  N C  -0.054
CHARGE   CLD01  CHD   0.010
CHARGE   CLD01  HHD   0.000
CHARGE   CLD01  C1D  -0.008
CHARGE   CLD01  C2D  -0.009
CHARGE   CLD01  CMD  -0.291
CHARGE   CLD01 1HMD   0.097
CHARGE   CLD01 2HMD   0.097
CHARGE   CLD01 3HMD   0.097
CHARGE   CLD01  C3D  -0.047
CHARGE   CLD01  CAD   0.213
CHARGE   CLD01  OBD  -0.269
CHARGE   CLD01  CBD  -0.097
CHARGE   CLD01  HBD   0.097
CHARGE   CLD01  CGD   0.700
CHARGE   CLD01  O1D  -0.350
CHARGE   CLD01  O2D  -0.350
CHARGE   CLD01  CED  -0.291
CHARGE   CLD01 1HED   0.097
CHARGE   CLD01 2HED   0.097
CHARGE   CLD01 3HED   0.097
CHARGE   CLD01  C4D   0.007
CHARGE   CLD01  N D  -0.224
CHARGE   CLD01  CHA  -0.072
CHARGE   CLD01  C1A   0.008
CHARGE   CLD01  C2A  -0.097
CHARGE   CLD01  H2A   0.097
CHARGE   CLD01  CAA  -0.194
CHARGE   CLD01 1HAA   0.097
CHARGE   CLD01 2HAA   0.097
CHARGE   CLD01  CBA  -0.194
CHARGE   CLD01 1HBA   0.097
CHARGE   CLD01 2HBA   0.097
CHARGE   CLD01  CGA   0.700
CHARGE   CLD01  O1A  -0.350
CHARGE   CLD01  O2A  -0.350
CHARGE   CLD01  C3A  -0.097
CHARGE   CLD01  H3A   0.097
CHARGE   CLD01  CMA  -0.291
CHARGE   CLD01 1HMA   0.097
CHARGE   CLD01 2HMA   0.097
CHARGE   CLD01 3HMA   0.097
CHARGE   CLD01  C4A  -0.022
CHARGE   CLD01  N A  -0.101
CHARGE   CLD01 MG     1.001
#CLD+1 --------------------
CHARGE   CLD+1  CHB   0.010
CHARGE   CLD+1  HHB   0.000
CHARGE   CLD+1  C1B   0.039
CHARGE   CLD+1  C2B   0.000
CHARGE   CLD+1  CMB  -0.145
CHARGE   CLD+1 1HMB   0.048
CHARGE   CLD+1 2HMB   0.048
CHARGE   CLD+1 3HMB   0.048
CHARGE   CLD+1  C3B  -0.006
CHARGE   CLD+1  CAB   0.110
CHARGE   CLD+1  CBB  -0.146
CHARGE   CLD+1 1HBB   0.048
CHARGE   CLD+1 2HBB   0.048
CHARGE   CLD+1 3HBB   0.048
CHARGE   CLD+1  OBB  -0.138
CHARGE   CLD+1  C4B   0.050
CHARGE   CLD+1  N B  -0.099
CHARGE   CLD+1  CHC   0.007
CHARGE   CLD+1  HHC   0.000
CHARGE   CLD+1  C1C   0.026
CHARGE   CLD+1  C2C  -0.048
CHARGE   CLD+1  H2C   0.048
CHARGE   CLD+1  CMC  -0.145
CHARGE   CLD+1 1HMC   0.048
CHARGE   CLD+1 2HMC   0.048
CHARGE   CLD+1 3HMC   0.048
CHARGE   CLD+1  C3C   0.000
CHARGE   CLD+1  CAC  -0.048
CHARGE   CLD+1  HAC   0.048
CHARGE   CLD+1  CBC  -0.146
CHARGE   CLD+1 1HBC   0.048
CHARGE   CLD+1 2HBC   0.048
CHARGE   CLD+1 3HBC   0.048
CHARGE   CLD+1  C4C   0.049
CHARGE   CLD+1  N C  -0.020
CHARGE   CLD+1  CHD   0.020
CHARGE   CLD+1  HHD   0.000
CHARGE   CLD+1  C1D   0.031
CHARGE   CLD+1  C2D   0.013
CHARGE   CLD+1  CMD  -0.145
CHARGE   CLD+1 1HMD   0.048
CHARGE   CLD+1 2HMD   0.049
CHARGE   CLD+1 3HMD   0.048
CHARGE   CLD+1  C3D  -0.013
CHARGE   CLD+1  CAD   0.106
CHARGE   CLD+1  OBD  -0.131
CHARGE   CLD+1  CBD  -0.048
CHARGE   CLD+1  HBD   0.049
CHARGE   CLD+1  CGD   0.350
CHARGE   CLD+1  O1D  -0.175
CHARGE   CLD+1  O2D  -0.175
CHARGE   CLD+1  CED  -0.145
CHARGE   CLD+1 1HED   0.048
CHARGE   CLD+1 2HED   0.049
CHARGE   CLD+1 3HED   0.048
CHARGE   CLD+1  C4D   0.050
CHARGE   CLD+1  N D  -0.106
CHARGE   CLD+1  CHA  -0.033
CHARGE   CLD+1  C1A   0.032
CHARGE   CLD+1  C2A  -0.048
CHARGE   CLD+1  H2A   0.049
CHARGE   CLD+1  CAA  -0.097
CHARGE   CLD+1 1HAA   0.048
CHARGE   CLD+1 2HAA   0.049
CHARGE   CLD+1  CBA  -0.097
CHARGE   CLD+1 1HBA   0.048
CHARGE   CLD+1 2HBA   0.049
CHARGE   CLD+1  CGA   0.350
CHARGE   CLD+1  O1A  -0.175
CHARGE   CLD+1  O2A  -0.175
CHARGE   CLD+1  C3A  -0.048
CHARGE   CLD+1  H3A   0.049
CHARGE   CLD+1  CMA  -0.145
CHARGE   CLD+1 1HMA   0.049
CHARGE   CLD+1 2HMA   0.048
CHARGE   CLD+1 3HMA   0.049
CHARGE   CLD+1  C4A   0.043
CHARGE   CLD+1  N A  -0.040
CHARGE   CLD+1 MG     0.502

#4.Rotomer
#23456789A123456789B123456789CEND
